2-(4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 573448
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c1-25-12-2-3-18(25)10-11-23-21(27)16-6-9-20-24-19(14-26(20)13-16)15-4-7-17(22)8-5-15/h4-9,13-14,18H,2-3,10-12H2,1H3,(H,23,27)
• InChIKey: KHAMMMKUIMDCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.243392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9508631
• LogD (pH = 7.4): 0.6481677
• Log P: 2.5538123
• 摩尔折射率: 104.9878 cm^3
• 极化性: 40.404613 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5